Compound Detail

CHEMBL401821

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Cc1ccc(Oc2ccc(N(CC(C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401821
Phase	Preclinical
Structure Type	MOL
InChI Key	VAYOACRDUZWWKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

1.81

ALogP

HBA

HBD

116.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	8.26	8.26	5.5	1
72 kDa type IV collagenase CHEMBL333	IC50	7.7	7.7	20.0	1

Parameter	Value	Units	Species
AUC	220.0	ng.hr.mL-1	Rattus norvegicus
CL	41.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	1500.0	nM	Rattus norvegicus
T1/2	0.72	hr	Rattus norvegicus
T1/2	1.817	hr	Homo sapiens
T1/2	0.1667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	5.5	nM	8.26	Inhibition of catalytic domain MMP9	18086526
72 kDa type IV collagenase	IC50	=	20.0	nM	7.7	Inhibition of full length MMP2	18086526

PubMed	DOI	Target Context	# Activities
18086526	10.1016/j.bmcl.2007.11.119	Rattus norvegicus	5
18086526	10.1016/j.bmcl.2007.11.119	Liver microsomes	2
18086526	10.1016/j.bmcl.2007.11.119	No relevant target	2
18086526	10.1016/j.bmcl.2007.11.119	Interstitial collagenase	1
18086526	10.1016/j.bmcl.2007.11.119	72 kDa type IV collagenase	1
18086526	10.1016/j.bmcl.2007.11.119	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine